CID 19031287

3-chloro-4-(trifluoromethyl)benzaldehyde

Structural Information

Molecular Formula
C8H4ClF3O
SMILES
C1=CC(=C(C=C1C=O)Cl)C(F)(F)F
InChI
InChI=1S/C8H4ClF3O/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-4H
InChIKey
UTSBZTCYCRVHCK-UHFFFAOYSA-N
Compound name
3-chloro-4-(trifluoromethyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

159
Patents

207.99028 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.99756 133.2
[M+Na]+ 230.97950 144.7
[M-H]- 206.98300 133.7
[M+NH4]+ 226.02410 153.6
[M+K]+ 246.95344 140.1
[M+H-H2O]+ 190.98754 126.8
[M+HCOO]- 252.98848 149.3
[M+CH3COO]- 267.00413 183.5
[M+Na-2H]- 228.96495 139.2
[M]+ 207.98973 132.3
[M]- 207.99083 132.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe